@MOLECULE DB07226 40 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.9492 -2.0159 2.6899 Cl 1 noname -0.0794 2 C1 -1.5874 -2.7796 2.0511 C.2 1 noname 0.0021 3 C2 -0.6374 -2.0398 1.3566 C.2 1 noname -0.0072 4 C3 -1.4153 -4.1486 2.2193 C.2 1 noname -0.0238 5 C4 -0.8095 -0.6708 1.1884 C.2 1 noname 0.0159 6 C5 0.4847 -2.6691 0.8303 C.2 1 noname -0.0359 7 C6 -0.2932 -4.7779 1.6930 C.2 1 noname -0.0491 8 C7 0.1499 0.1014 0.4821 C.2 1 noname 0.0367 9 C8 -1.9496 -0.0101 1.7190 C.2 1 noname -0.0137 10 C9 0.6568 -4.0381 0.9985 C.2 1 noname -0.0544 11 C10 1.3724 -0.3623 -0.1469 C.2 1 noname 0.0615 12 C11 0.0188 1.4778 0.2688 C.2 1 noname 0.0451 13 C12 -2.0595 1.3982 1.5468 C.2 1 noname -0.0610 14 O1 1.8293 -1.5258 -0.1464 O.2 1 noname -0.2871 15 N1 1.9652 0.8338 -0.7900 N.3 1 noname 0.0773 16 C13 1.0909 2.0002 -0.5666 C.2 1 noname 0.0639 17 C14 -1.1018 2.1399 0.8214 C.2 1 noname 0.0111 18 N2 -3.0350 2.2191 1.9960 N.3 1 noname -0.0489 19 O2 1.2363 3.1656 -0.9946 O.2 1 noname -0.2868 20 C15 -1.5647 3.4428 0.7671 C.2 1 noname -0.0037 21 C16 -2.7389 3.4640 1.5687 C.2 1 noname -0.0724 22 C17 -1.1054 4.5731 0.0332 C.2 1 noname -0.0026 23 C18 -3.5093 4.6507 1.7241 C.2 1 noname -0.0256 24 C19 -1.8974 5.7467 0.1633 C.2 1 noname -0.0045 25 C20 -3.0736 5.7803 0.9693 C.2 1 noname -0.0168 26 N3 -1.5273 6.8556 -0.4916 N.3 1 noname -0.1415 27 C21 -2.4330 7.7143 -0.8898 C.2 1 noname 0.1208 28 O3 -2.0960 8.7239 -1.4861 O.2 1 noname -0.2825 29 H1 -2.1602 -4.7287 2.7639 H 1 noname 0.0638 30 H2 1.2297 -2.0890 0.2856 H 1 noname 0.0629 31 H3 -0.1582 -5.8514 1.8249 H 1 noname 0.0623 32 H4 -2.7219 -0.5705 2.2458 H 1 noname 0.0649 33 H5 1.5368 -4.5316 0.5857 H 1 noname 0.0622 34 H6 2.8347 0.8515 -1.3035 H 1 noname 0.1407 35 H7 -3.8369 1.9517 2.5487 H 1 noname 0.1528 36 H8 -0.2088 4.5421 -0.5859 H 1 noname 0.0646 37 H9 -4.3787 4.6918 2.3802 H 1 noname 0.0643 38 H10 -3.6586 6.6991 1.0098 H 1 noname 0.0640 39 H11 -0.5550 7.0464 -0.6873 H 1 noname 0.1368 40 H12 -3.5017 7.5844 -0.7194 H 1 noname 0.1234 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 10 1 11 8 11 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 2 18 13 18 1 19 13 17 1 20 15 16 1 21 16 19 2 22 17 20 1 23 18 21 1 24 20 22 1 25 20 21 2 26 21 23 1 27 22 24 2 28 23 25 2 29 24 26 1 30 24 25 1 31 26 27 1 32 27 28 2 33 4 29 1 34 6 30 1 35 7 31 1 36 9 32 1 37 10 33 1 38 15 34 1 39 18 35 1 40 22 36 1 41 23 37 1 42 25 38 1 43 26 39 1 44 27 40 1 @SUBSTRUCTURE 1 noname 1